9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C16H24N4O3 — CID 97406190

IUPAC9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCOCC(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C16H24N4O3/c1-23-12-16(22)19-7-4-8-20-14(11-19)17-13(9-15(20)21)10-18-5-2-3-6-18/h9H,2-8,10-12H2,1H3
InChIKeyJQONHSNLBHTCEJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.22
Rot. Bonds4

About 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97406190) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97406190
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESCOCC(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1
InChIInChI=1S/C16H24N4O3/c1-23-12-16(22)19-7-4-8-20-14(11-19)17-13(9-15(20)21)10-18-5-2-3-6-18/h9H,2-8,10-12H2,1H3
InChIKeyJQONHSNLBHTCEJ-UHFFFAOYSA-N
XLogP0.22
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide
CID 97467765
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxyacetamide
CID 97467766
2-methoxy-N-[[9-(2-methoxyethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide
CID 97467767
N,N-dimethyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide
CID 97382245
N,N-dimethyl-2-[4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-9-yl]acetamide
CID 97390407
2-[[Methyl(propan-2-yl)amino]methyl]-9-(2-pyrrolidin-1-ylethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97390404
9-[2-(Dimethylamino)ethyl]-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97411645
2-methoxy-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide
CID 124226660

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97406190) is 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is COCC(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.
What is the InChIKey of 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is JQONHSNLBHTCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-23-12-16(22)19-7-4-8-20-14(11-19)17-13(9-15(20)21)10-18-5-2-3-6-18/h9H,2-8,10-12H2,1H3.
What are the key properties of 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 320.39 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyacetyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97406190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).